N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide

C19H21N3O8 — CID 22467580

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1NC(CO)(CO)CO
InChIInChI=1S/C19H21N3O8/c23-8-19(9-24,10-25)21-15-3-2-13(22(27)28)6-14(15)18(26)20-7-12-1-4-16-17(5-12)30-11-29-16/h1-6,21,23-25H,7-11H2,(H,20,26)
InChIKeyOMMBRPCLNIZIDT-UHFFFAOYSA-N
MW419.39 g/mol
LogP0.38
Rot. Bonds9

About N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide (PubChem CID 22467580) has the molecular formula C19H21N3O8 and a molecular weight of 419.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
PubChem CID22467580
Molecular FormulaC19H21N3O8
Molecular Weight419.39 g/mol
Exact Mass419.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1NC(CO)(CO)CO
InChIInChI=1S/C19H21N3O8/c23-8-19(9-24,10-25)21-15-3-2-13(22(27)28)6-14(15)18(26)20-7-12-1-4-16-17(5-12)30-11-29-16/h1-6,21,23-25H,7-11H2,(H,20,26)
InChIKeyOMMBRPCLNIZIDT-UHFFFAOYSA-N
XLogP0.38
TPSA163.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.39
LogP ≤ 50.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-(methylamino)-5-nitrobenzamide
CID 30267340
N-(1,3-benzodioxol-5-ylmethyl)-5-nitro-2-piperidin-1-ylbenzamide
CID 4593674
N-(1,3-benzodioxol-5-ylmethyl)-4-nitrobenzamide
CID 758504
N-(1,3-benzodioxol-5-ylmethyl)-2-(2,4-dinitrophenyl)acetamide
CID 3270500
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-chloro-5-nitrobenzamide
CID 18159591
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(methylamino)-5-nitrobenzamide
CID 55454611
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-nitrophenyl)acetamide
CID 86060341
2-(1,3-benzodioxol-5-ylmethylcarbamoyl)cyclohexene-1-carboxylic acid
CID 2812905
1-(1,3-benzodioxol-5-ylmethyl)-3-[(2S)-2-hydroxy-2-(4-nitrophenyl)ethyl]thiourea
CID 8008670

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide (CID 22467580) is N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide is O=C(NCc1ccc2c(c1)OCO2)c1cc([N+](=O)[O-])ccc1NC(CO)(CO)CO.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide?
The InChIKey is OMMBRPCLNIZIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O8/c23-8-19(9-24,10-25)21-15-3-2-13(22(27)28)6-14(15)18(26)20-7-12-1-4-16-17(5-12)30-11-29-16/h1-6,21,23-25H,7-11H2,(H,20,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide has a molecular weight of 419.39 g/mol, XLogP of 0.38, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-5-nitrobenzamide is sourced from PubChem (CID 22467580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).